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PUBCHEM-ZINC02722399

 MMsINC code: MMs02912184
Type: Neutral
Formula: C26H28N4OS
SMILES:   S=C(Nc1ccc(OC)cc1)N(Cc1cccnc1)CCc1c2cc(ccc2[nH]c1C)C
InChI:   InChI=1/C26H28N4OS/c1-18-6-11-25-24(15-18)23(19(2)28-25)12-14-30(17-20-5-4-13-27-16-20)26(32)29-21-7-9-22(31-3)10-8-21/h4-11,13,15-16,28H,12,14,17H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.603 g/mol  logS: -6.2425  SlogP: 5.89641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670813  Sterimol/B1: 3.45674  Sterimol/B2: 5.02202  Sterimol/B3: 5.72461
  Sterimol/B4: 7.71073  Sterimol/L: 19.8311 
 
 Surface and Volume Properties
  Accessible surface: 736.886  Positive charged surface: 487.27  Negative charged surface: 245.07  Volume: 442.125
  Hydrophobic surface: 640.508  Hydrophilic surface: 96.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.